N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide

C29H41N3O5 — CID 68512293

IUPACN-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C2CCN(C3CCC3)CC2)cc1)C(=O)N1C[C@H](OC)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C29H41N3O5/c1-4-18(2)25(29(35)32-16-24(36-3)27-26(32)23(33)17-37-27)30-28(34)21-10-8-19(9-11-21)20-12-14-31(15-13-20)22-6-5-7-22/h8-11,18,20,22,24-27H,4-7,12-17H2,1-3H3,(H,30,34)/t18-,24-,25-,26+,27+/m0/s1
InChIKeyZMQHTLRDVNPHIQ-AIBRMHTNSA-N
MW511.66 g/mol
LogP2.76
Rot. Bonds8

About N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide

N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide (PubChem CID 68512293) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
PubChem CID68512293
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC NameN-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C2CCN(C3CCC3)CC2)cc1)C(=O)N1C[C@H](OC)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C29H41N3O5/c1-4-18(2)25(29(35)32-16-24(36-3)27-26(32)23(33)17-37-27)30-28(34)21-10-8-19(9-11-21)20-12-14-31(15-13-20)22-6-5-7-22/h8-11,18,20,22,24-27H,4-7,12-17H2,1-3H3,(H,30,34)/t18-,24-,25-,26+,27+/m0/s1
InChIKeyZMQHTLRDVNPHIQ-AIBRMHTNSA-N
XLogP2.76
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
CID 68508126
N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68510084
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 66986687
N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68514489
N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 68514677
N-[(1S)-2-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 68512382
N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 24891655
N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68508044
N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
CID 68508682
N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
CID 25006137
4-(4-cyclopropylpiperazin-1-yl)-N-[(2S)-1-(6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]benzamide
CID 70893607
N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 25007631

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?
The IUPAC name of N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide (CID 68512293) is N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(C2CCN(C3CCC3)CC2)cc1)C(=O)N1C[C@H](OC)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?
The InChIKey is ZMQHTLRDVNPHIQ-AIBRMHTNSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-4-18(2)25(29(35)32-16-24(36-3)27-26(32)23(33)17-37-27)30-28(34)21-10-8-19(9-11-21)20-12-14-31(15-13-20)22-6-5-7-22/h8-11,18,20,22,24-27H,4-7,12-17H2,1-3H3,(H,30,34)/t18-,24-,25-,26+,27+/m0/s1.
What are the key properties of N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?
N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide has a molecular weight of 511.66 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68512293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).